data_PXO # _chem_comp.id PXO _chem_comp.name "(1Z)-propanal oxime" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H7 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(Z)-propionaldoxime" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-03-31 _chem_comp.pdbx_modified_date 2021-03-01 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 73.094 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PXO _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3A16 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal PXO C3 C3 C 0 1 N N N 14.719 26.903 45.231 2.162 -0.273 -0.375 C3 PXO 1 PXO C2 C2 C 0 1 N N N 16.194 26.586 45.082 0.936 -0.241 0.541 C2 PXO 2 PXO C1 C1 C 0 1 N N N 16.586 25.484 46.055 0.009 0.863 0.102 C1 PXO 3 PXO N1 N1 N 0 1 N N N 17.748 24.948 46.118 -1.214 0.602 -0.168 N1 PXO 4 PXO O1 O1 O 0 1 N N N 18.770 25.379 45.245 -1.696 -0.724 -0.055 O1 PXO 5 PXO H3 H3 H 0 1 N N N 14.466 26.980 46.299 2.682 0.683 -0.318 H3 PXO 6 PXO H3A H3A H 0 1 N N N 14.497 27.858 44.732 2.832 -1.071 -0.058 H3A PXO 7 PXO H3B H3B H 0 1 N N N 14.124 26.101 44.770 1.843 -0.452 -1.402 H3B PXO 8 PXO H2 H2 H 0 1 N N N 16.393 26.252 44.053 0.415 -1.197 0.484 H2 PXO 9 PXO H2A H2A H 0 1 N N N 16.783 27.489 45.300 1.255 -0.062 1.568 H2A PXO 10 PXO H1 H1 H 0 1 N N N 15.831 25.128 46.741 0.378 1.875 0.016 H1 PXO 11 PXO HO1 HO1 H 0 1 N N N 18.418 25.476 44.368 -2.632 -0.823 -0.279 HO1 PXO 12 # # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal PXO C3 C2 SING N N 1 PXO C2 C1 SING N N 2 PXO C1 N1 DOUB N N 3 PXO N1 O1 SING N N 4 PXO C3 H3 SING N N 5 PXO C3 H3A SING N N 6 PXO C3 H3B SING N N 7 PXO C2 H2 SING N Z 8 PXO C2 H2A SING N N 9 PXO C1 H1 SING N N 10 PXO O1 HO1 SING N N 11 # # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor PXO SMILES ACDLabs 10.04 "N(/O)=C/CC" PXO SMILES_CANONICAL CACTVS 3.341 CC\C=N/O PXO SMILES CACTVS 3.341 CCC=NO PXO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC\C=N/O PXO SMILES "OpenEye OEToolkits" 1.5.0 CCC=NO PXO InChI InChI 1.03 "InChI=1S/C3H7NO/c1-2-3-4-5/h3,5H,2H2,1H3/b4-3-" PXO InChIKey InChI 1.03 IFDZZSXEPSSHNC-ARJAWSKDSA-N # # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier PXO "SYSTEMATIC NAME" ACDLabs 10.04 "(1Z)-propanal oxime" PXO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(NZ)-N-propylidenehydroxylamine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PXO "Create component" 2009-03-31 PDBJ PXO "Modify descriptor" 2011-06-04 RCSB PXO "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id PXO _pdbx_chem_comp_synonyms.name "(Z)-propionaldoxime" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##